methyl 5-amino-4-[7-[(4-methylcyclohexyl)methoxy]-6-oxo-1H-isoindol-2-yl]-5-oxopentanoate

C22H30N2O5 — CID 67367386

IUPACmethyl 5-amino-4-[7-[(4-methylcyclohexyl)methoxy]-6-oxo-1H-isoindol-2-yl]-5-oxopentanoate
SMILESCOC(=O)CCC(C(N)=O)N1C=C2C=CC(=O)C(OCC3CCC(C)CC3)=C2C1
InChIInChI=1S/C22H30N2O5/c1-14-3-5-15(6-4-14)13-29-21-17-12-24(11-16(17)7-9-19(21)25)18(22(23)27)8-10-20(26)28-2/h7,9,11,14-15,18H,3-6,8,10,12-13H2,1-2H3,(H2,23,27)
InChIKeyCXLLTYOCLOELGJ-UHFFFAOYSA-N
MW402.49 g/mol
LogP2.23
Rot. Bonds8

About methyl 5-amino-4-[7-[(4-methylcyclohexyl)methoxy]-6-oxo-1H-isoindol-2-yl]-5-oxopentanoate

methyl 5-amino-4-[7-[(4-methylcyclohexyl)methoxy]-6-oxo-1H-isoindol-2-yl]-5-oxopentanoate (PubChem CID 67367386) has the molecular formula C22H30N2O5 and a molecular weight of 402.49 g/mol. Its IUPAC name is methyl 5-amino-4-[7-[(4-methylcyclohexyl)methoxy]-6-oxo-1H-isoindol-2-yl]-5-oxopentanoate.

Molecular Properties

Compound Namemethyl 5-amino-4-[7-[(4-methylcyclohexyl)methoxy]-6-oxo-1H-isoindol-2-yl]-5-oxopentanoate
PubChem CID67367386
Molecular FormulaC22H30N2O5
Molecular Weight402.49 g/mol
Exact Mass402.22
IUPAC Namemethyl 5-amino-4-[7-[(4-methylcyclohexyl)methoxy]-6-oxo-1H-isoindol-2-yl]-5-oxopentanoate
SMILESCOC(=O)CCC(C(N)=O)N1C=C2C=CC(=O)C(OCC3CCC(C)CC3)=C2C1
InChIInChI=1S/C22H30N2O5/c1-14-3-5-15(6-4-14)13-29-21-17-12-24(11-16(17)7-9-19(21)25)18(22(23)27)8-10-20(26)28-2/h7,9,11,14-15,18H,3-6,8,10,12-13H2,1-2H3,(H2,23,27)
InChIKeyCXLLTYOCLOELGJ-UHFFFAOYSA-N
XLogP2.23
TPSA98.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-4-[7-[(4-methylcyclohexyl)methoxy]-6-oxo-1H-isoindol-2-yl]-5-oxopentanoate?
The IUPAC name of methyl 5-amino-4-[7-[(4-methylcyclohexyl)methoxy]-6-oxo-1H-isoindol-2-yl]-5-oxopentanoate (CID 67367386) is methyl 5-amino-4-[7-[(4-methylcyclohexyl)methoxy]-6-oxo-1H-isoindol-2-yl]-5-oxopentanoate.
What is the SMILES notation for methyl 5-amino-4-[7-[(4-methylcyclohexyl)methoxy]-6-oxo-1H-isoindol-2-yl]-5-oxopentanoate?
The canonical SMILES for methyl 5-amino-4-[7-[(4-methylcyclohexyl)methoxy]-6-oxo-1H-isoindol-2-yl]-5-oxopentanoate is COC(=O)CCC(C(N)=O)N1C=C2C=CC(=O)C(OCC3CCC(C)CC3)=C2C1.
What is the InChIKey of methyl 5-amino-4-[7-[(4-methylcyclohexyl)methoxy]-6-oxo-1H-isoindol-2-yl]-5-oxopentanoate?
The InChIKey is CXLLTYOCLOELGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O5/c1-14-3-5-15(6-4-14)13-29-21-17-12-24(11-16(17)7-9-19(21)25)18(22(23)27)8-10-20(26)28-2/h7,9,11,14-15,18H,3-6,8,10,12-13H2,1-2H3,(H2,23,27).
What are the key properties of methyl 5-amino-4-[7-[(4-methylcyclohexyl)methoxy]-6-oxo-1H-isoindol-2-yl]-5-oxopentanoate?
methyl 5-amino-4-[7-[(4-methylcyclohexyl)methoxy]-6-oxo-1H-isoindol-2-yl]-5-oxopentanoate has a molecular weight of 402.49 g/mol, XLogP of 2.23, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-4-[7-[(4-methylcyclohexyl)methoxy]-6-oxo-1H-isoindol-2-yl]-5-oxopentanoate is sourced from PubChem (CID 67367386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).